[gmx-users] position restraints

Justin A. Lemkul jalemkul at vt.edu
Mon Apr 21 16:55:19 CEST 2008

Quoting gadies at fh.huji.ac.il:

> Hello,
> I'm trying to run a simulation with one lipid molecule in a fixed
> simulation box without pbc.
> I set position restraints on one of the atoms and I seem to keep on
> getting the following error:
> "...This usually means your system is exploding..."
> Do you have any idea what may cause this problem?

Not without further details.  Where did you get the parameters for your lipid? 
What lipid is it?  What did you do to minimize and equilibrate your system? 
What's in your .mdp file?

See here: http://wiki.gromacs.org/index.php/blowing_up


> Thank you
> Gadi
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul at vt.edu | (540) 231-9080


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